ChemSpider 2D Image | 4-(1-Aminopropyl)-N,N,3-trimethylaniline | C12H20N2

4-(1-Aminopropyl)-N,N,3-trimethylaniline

  • Molecular FormulaC12H20N2
  • Average mass192.301 Da
  • Monoisotopic mass192.162643 Da
  • ChemSpider ID110279

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(1-Aminopropyl)-N,N,3-trimethylanilin [German] [ACD/IUPAC Name]
4-(1-Aminopropyl)-N,N,3-trimethylaniline [ACD/IUPAC Name]
4-(1-Aminopropyl)-N,N,3-triméthylaniline [French] [ACD/IUPAC Name]
Benzenemethanamine, 4-(dimethylamino)-α-ethyl-2-methyl- [ACD/Index Name]
1934416-77-9 [RN]
55875-51-9 [RN]
84257-59-0 [RN]
amiflamine [INN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FLA 336 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 312.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 129.9±19.7 °C
Index of Refraction: 1.552
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.17
Polar Surface Area: 29 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 197.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00203  (Modified Grain method)
    Subcooled liquid VP: 0.00521 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2397
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6246.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -6.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6592
   Biowin2 (Non-Linear Model)     :   0.4359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1955
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8992
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.695 Pa (0.00521 mm Hg)
  Log Koa (Koawin est  ): 8.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E-006 
       Octanol/air (Koa) model:  0.000159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000156 
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.1734 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  913.6
      Log Koc:  2.961 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.381 (BCF = 24.06)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.296E+004  hours   (1790 days)
    Half-Life from Model Lake : 4.688E+005  hours   (1.953E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0378          1.04         1000       
   Water     19.6            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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